ACCESSION: MSBNK-LCSB-LU125501
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1255
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8620
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8618
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Thiophanate
CH$NAME: N'-ethoxycarbonyl-N-[2-[(N-ethoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18N4O4S2
CH$EXACT_MASS: 370.0769
CH$SMILES: CCOC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OCC)C=CC=C1
CH$IUPAC: InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
CH$LINK: CAS
37359-51-6
CH$LINK: CHEBI
82060
CH$LINK: CHEMSPIDER
2297684
CH$LINK: INCHIKEY
YFNCATAIYKQPOO-UHFFFAOYSA-N
CH$LINK: KEGG
C18918
CH$LINK: PUBCHEM
CID:3032792
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.519 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 371.0842
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12496900
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0ufr-0964000000-5d46a03217056a9d390a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9901 CH2NS+ 1 59.9902 -2
62.0238 CH4NO2+ 1 62.0237 1.88
85.97 C2NOS+ 1 85.9695 5.99
90.055 C3H8NO2+ 1 90.055 0.82
103.9802 C2H2NO2S+ 2 103.9801 0.87
109.0762 C6H9N2+ 2 109.076 1.59
132.0113 C4H6NO2S+ 2 132.0114 -0.84
134.0714 C7H8N3+ 3 134.0713 1.29
151.0325 C7H7N2S+ 2 151.0324 0.12
160.0507 C8H6N3O+ 3 160.0505 0.74
192.9898 C8H5N2S2+ 2 192.9889 4.69
194.0383 C8H8N3OS+ 5 194.0383 0.35
206.0925 C10H12N3O2+ 3 206.0924 0.29
219.0336 C9H7N4OS+ 5 219.0335 0.37
223.0537 C10H11N2O2S+ 3 223.0536 0.76
235.9948 C9H6N3OS2+ 7 235.9947 0.36
240.0801 C10H14N3O2S+ 4 240.0801 -0.08
265.0753 C11H13N4O2S+ 5 265.0754 -0.14
279.0005 C10H7N4O2S2+ 3 279.0005 0.16
282.0366 C11H12N3O2S2+ 4 282.0365 0.25
291.0546 C12H11N4O3S+ 3 291.0546 -0.02
325.0424 C12H13N4O3S2+ 2 325.0424 0.12
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
59.9901 12816.8 3
62.0238 6107.6 1
85.97 8915 2
90.055 32393 8
103.9802 4773.3 1
109.0762 10583.3 2
132.0113 22352.6 5
134.0714 10263.8 2
151.0325 4008787 999
160.0507 35260.8 8
192.9898 4826.9 1
194.0383 138441 34
206.0925 261652.9 65
219.0336 33936.5 8
223.0537 46963.7 11
235.9948 276261.5 68
240.0801 985933.1 245
265.0753 192801.8 48
279.0005 91055.6 22
282.0366 1247702.9 310
291.0546 62614.7 15
325.0424 2052594.1 511
//
